Basic information
- CAS
220927-26-4- Standard SMILES
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1- InChIKey
UCHDWCPVSPXUMX-XNTDXEJSSA-N- Molecular formula
- C35H36ClNO3S
- Average molar mass
- 586.2 g/mol
- Monoisotopic mass
- 585.2104429
Overview
2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid is an aromatic compound.
Names & identifiers
- Preferred name
- 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
- IUPAC
- 2-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid
- English name
- Cyclopropaneacetic acid, 1-[[[1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-
- Molecular formula
- C35H36ClNO3S
- Molecular weight
- 586.18
Names & synonyms
220927-26-42-[1-[[1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acidrac-Montelukast acid(1-{[(1-{3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acid(E)-2-(1-(((1-(3-(2-(7-Chloroquinolin-2-yl)vinyl)phenyl)-3-(2-(2-hydroxypropan-2-yl)phenyl)propyl)thio)methyl)cyclopropyl)acetic acid2-(1-{[(1-{3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl}-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl)sulfanyl]methyl}cyclopropyl)acetic acidrac-MontelukastMontelukast, rac-FCN5GTP4RCMontelukast Acid RacemateMontelukast, (+/-)-SCHEMBL1149660
Show more names
Cyclopropaneacetic acid, 1-[[[1-[3-[(1E)-2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(1-hydroxy-1-methylethyl)phenyl]propyl]thio]methyl]-
CHEBI:94358UCHDWCPVSPXUMX-XNTDXEJSSA-NHMS5085N072-[1-[[[(1R)-1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acidEBC-47043EBC-47044EN300-217629EN300-22122882
Database identifiers
- CAS
220927-26-4- PubChem CID
- 5284590
- ChEBI
CHEBI:94358- UNII
- FCN5GTP4RC
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 95.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 12
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 891
Experimental & physicochemical properties
DrugsPharmaceuticals
Physicochemical properties
- Boiling point
- 750.5 · 750.5±60.0 °C(Predicted)
- Density
- 1.272 · 1.272±0.06 g/cm3(Predicted)
- pka
- 4.76 · 4.76±0.10(Predicted)
Chemistry & industry
Suppliers1 total
山东大有药物研发有限公司[email protected] 15165037910 · [email protected]
Additional notes
DefinitionChEBI: 2-[1-[[[1-[3-[2-(7-chloro-2-quinolinyl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]thio]methyl]cyclopropyl]acetic acid is an aromatic compound.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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